N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide

C24H28N4OS — CID 174575858

IUPACN-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
SMILES[H]/N=C(/Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)C[C@@H](C)N(C)C
InChIInChI=1S/C24H28N4OS/c1-16(28(2)3)12-21(25)13-17-4-6-18(7-5-17)24(29)27-23-14-19(8-9-22(23)26)20-10-11-30-15-20/h4-11,14-16,25H,12-13,26H2,1-3H3,(H,27,29)/b25-21+/t16-/m1/s1
InChIKeyMRHIEZAGQIQCBO-VRCPTZKISA-N
MW420.58 g/mol
LogP5.15
Rot. Bonds8

About N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide

N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide (PubChem CID 174575858) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
PubChem CID174575858
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
SMILES[H]/N=C(/Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)C[C@@H](C)N(C)C
InChIInChI=1S/C24H28N4OS/c1-16(28(2)3)12-21(25)13-17-4-6-18(7-5-17)24(29)27-23-14-19(8-9-22(23)26)20-10-11-30-15-20/h4-11,14-16,25H,12-13,26H2,1-3H3,(H,27,29)/b25-21+/t16-/m1/s1
InChIKeyMRHIEZAGQIQCBO-VRCPTZKISA-N
XLogP5.15
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-thiophen-3-ylphenyl)-4-methylbenzamide
CID 68725610
N-(5-amino-2-phenylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
CID 174575983
[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl] acetate
CID 69101275
4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid
CID 158119892
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid
CID 67497874
2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
CID 69101191
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid
CID 24753578
N-(2-amino-5-thiophen-3-ylphenyl)-4-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947107
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide
CID 174590649
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid
CID 67497881
N-(2-amino-5-thiophen-3-ylphenyl)-4-[3-(methanesulfonamido)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 24753767
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl-methylcarbamic acid
CID 68778186

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide (CID 174575858) is N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide is [H]/N=C(/Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)C[C@@H](C)N(C)C.
What is the InChIKey of N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide?
The InChIKey is MRHIEZAGQIQCBO-VRCPTZKISA-N. The full InChI is InChI=1S/C24H28N4OS/c1-16(28(2)3)12-21(25)13-17-4-6-18(7-5-17)24(29)27-23-14-19(8-9-22(23)26)20-10-11-30-15-20/h4-11,14-16,25H,12-13,26H2,1-3H3,(H,27,29)/b25-21+/t16-/m1/s1.
What are the key properties of N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide?
N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide has a molecular weight of 420.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide is sourced from PubChem (CID 174575858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).